3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone

C126H168N16O22 — CID 139251286

IUPAC3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
SMILESCN1C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@H]1C2.CN1C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2
InChIInChI=1S/C70H92N8O10.C56H76N8O12/c1-75-55-33-19-31-53(41-55)65(81)73-61(45-87-43-49-25-13-7-14-26-49)69(85)78(4)58-36-18-30-52(40-58)64(80)72-60(38-48-23-11-6-12-24-48)68(84)76(2)56-34-20-32-54(42-56)66(82)74-62(46-88-44-50-27-15-8-16-28-50)70(86)77(3)57-35-17-29-51(39-57)63(79)71-59(67(75)83)37-47-21-9-5-10-22-47;1-61-39-19-17-37(31-39)51(71)59-45(27-33-11-7-5-8-12-33)55(75)64(4)42-22-16-36(30-42)50(70)58-44(24-26-48(67)68)54(74)62(2)40-20-18-38(32-40)52(72)60-46(28-34-13-9-6-10-14-34)56(76)63(3)41-21-15-35(29-41)49(69)57-43(53(61)73)23-25-47(65)66/h5-16,21-28,51-62H,17-20,29-46H2,1-4H3,(H,71,79)(H,72,80)(H,73,81)(H,74,82);5-14,35-46H,15-32H2,1-4H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,65,66)(H,67,68)/t51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61-,62-;35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-/m11/s1
InChIKeySEGLRSANQAZQPI-XVGHBAQQSA-N
MW2258.82 g/mol
LogP9.59
Rot. Bonds22

About 3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone

3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone (PubChem CID 139251286) has the molecular formula C126H168N16O22 and a molecular weight of 2258.82 g/mol. Its IUPAC name is 3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone.

Molecular Properties

Compound Name3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
PubChem CID139251286
Molecular FormulaC126H168N16O22
Molecular Weight2258.82 g/mol
Exact Mass2257.25
IUPAC Name3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
SMILESCN1C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@H]1C2.CN1C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2
InChIInChI=1S/C70H92N8O10.C56H76N8O12/c1-75-55-33-19-31-53(41-55)65(81)73-61(45-87-43-49-25-13-7-14-26-49)69(85)78(4)58-36-18-30-52(40-58)64(80)72-60(38-48-23-11-6-12-24-48)68(84)76(2)56-34-20-32-54(42-56)66(82)74-62(46-88-44-50-27-15-8-16-28-50)70(86)77(3)57-35-17-29-51(39-57)63(79)71-59(67(75)83)37-47-21-9-5-10-22-47;1-61-39-19-17-37(31-39)51(71)59-45(27-33-11-7-5-8-12-33)55(75)64(4)42-22-16-36(30-42)50(70)58-44(24-26-48(67)68)54(74)62(2)40-20-18-38(32-40)52(72)60-46(28-34-13-9-6-10-14-34)56(76)63(3)41-21-15-35(29-41)49(69)57-43(53(61)73)23-25-47(65)66/h5-16,21-28,51-62H,17-20,29-46H2,1-4H3,(H,71,79)(H,72,80)(H,73,81)(H,74,82);5-14,35-46H,15-32H2,1-4H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,65,66)(H,67,68)/t51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61-,62-;35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-/m11/s1
InChIKeySEGLRSANQAZQPI-XVGHBAQQSA-N
XLogP9.59
TPSA488.34 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002258.82
LogP ≤ 59.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze 3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone with MolForge

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Related Compounds

(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251288
(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-2,12,22,32-tetramethyl-4,14,24,34-tetrakis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251260
(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(2-hydroxyethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone
CID 139251230
(1S,4R,7R,11S,14R,17R,21S,24S,27R,31S,34R,37R)-4,24-dibenzyl-14,34-bis(hydroxymethyl)-2,12,22,32-tetramethyl-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone;[(1S,4R,7S,10S,13S,16S,19S,22R,25S,28S,31R,34R)-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-22-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]methyl 2-pyren-1-ylacetate
CID 139251242
[(1S,4R,7S,11S,14R,17R,21S,24R,27R,31R,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate
CID 139251237
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
2-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31S,34R)-22-[2-[2-(6,9b-dihydroperylen-3-yl)acetyl]oxyethyl]-13,31-dibenzyl-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]ethyl 2-(6,9b-dihydroperylen-3-yl)acetate;[(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-14,34-dibenzyl-2,12,22,32-tetramethyl-3,6,13,16,23,26,33,36-octaoxo-24-[(2-pyren-1-ylacetyl)oxymethyl]-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontan-4-yl]methyl 2-pyren-1-ylacetate
CID 139251252
(5S)-N-benzyl-1-cyclopentyl-3,6-dioxo-5-(phenylmethoxymethyl)piperazine-2-carboxamide
CID 46830330
(1R,5S)-6-methyl-3-(4-phenylmethoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133136699
3-benzyl-1-cyclopentyl-6-methylpiperazine-2,5-dione
CID 64958470
formic acid;(1S,5R)-3-(3-phenylmethoxypropyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 154913094
3-benzyl-1-cyclobutylpiperazine-2,5-dione
CID 64969345

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone?
The IUPAC name of 3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone (CID 139251286) is 3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone.
What is the SMILES notation for 3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone?
The canonical SMILES for 3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone is CN1C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H]2CC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC[C@H]1C2.CN1C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](COCc2ccccc2)NC(=O)[C@@H]2CCC[C@@H](C2)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H]1C2.
What is the InChIKey of 3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone?
The InChIKey is SEGLRSANQAZQPI-XVGHBAQQSA-N. The full InChI is InChI=1S/C70H92N8O10.C56H76N8O12/c1-75-55-33-19-31-53(41-55)65(81)73-61(45-87-43-49-25-13-7-14-26-49)69(85)78(4)58-36-18-30-52(40-58)64(80)72-60(38-48-23-11-6-12-24-48)68(84)76(2)56-34-20-32-54(42-56)66(82)74-62(46-88-44-50-27-15-8-16-28-50)70(86)77(3)57-35-17-29-51(39-57)63(79)71-59(67(75)83)37-47-21-9-5-10-22-47;1-61-39-19-17-37(31-39)51(71)59-45(27-33-11-7-5-8-12-33)55(75)64(4)42-22-16-36(30-42)50(70)58-44(24-26-48(67)68)54(74)62(2)40-20-18-38(32-40)52(72)60-46(28-34-13-9-6-10-14-34)56(76)63(3)41-21-15-35(29-41)49(69)57-43(53(61)73)23-25-47(65)66/h5-16,21-28,51-62H,17-20,29-46H2,1-4H3,(H,71,79)(H,72,80)(H,73,81)(H,74,82);5-14,35-46H,15-32H2,1-4H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,65,66)(H,67,68)/t51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61-,62-;35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-/m11/s1.
What are the key properties of 3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone?
3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone has a molecular weight of 2258.82 g/mol, XLogP of 9.59, 22 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R,7R,10S,13R,16R,19S,22R,25R,28S,31R,34R)-13,31-dibenzyl-22-(2-carboxyethyl)-2,11,20,29-tetramethyl-3,6,12,15,21,24,30,33-octaoxo-2,5,11,14,20,23,29,32-octazapentacyclo[32.2.1.17,10.116,19.125,28]tetracontan-4-yl]propanoic acid;(1S,4R,7R,11S,14R,17R,21S,24R,27R,31S,34R,37R)-4,24-dibenzyl-2,12,22,32-tetramethyl-14,34-bis(phenylmethoxymethyl)-2,5,12,15,22,25,32,35-octazapentacyclo[35.3.1.17,11.117,21.127,31]tetratetracontane-3,6,13,16,23,26,33,36-octone is sourced from PubChem (CID 139251286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).